Crystallography Open Database

Information card for entry 1549218

Preview

Coordinates	1549218.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55 H49 B Cl Ir N2
Calculated formula	C55 H49 B Cl Ir N2
SMILES	[Ir]12345(Cl)([n]6ccccc6c6[n]1cccc6)[c]1([c]2([c]3([c]4([c]51C)C)C)C)c1ccc(cc1)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Significant effects of counteranions on the anticancer activity of iridium(iii) complexes.
Authors of publication	Zhang, Hairong; Guo, Lihua; Tian, Zhenzhen; Tian, Meng; Zhang, Shumiao; Xu, Zhishan; Gong, Peiwei; Zheng, Xiaofeng; Zhao, Jia; Liu, Zhe
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2018
Journal volume	54
Journal issue	35
Pages of publication	4421 - 4424
a	20.4266 ± 0.0018 Å
b	9.3782 ± 0.0007 Å
c	24.537 ± 0.002 Å
α	90°
β	108.456 ± 0.002°
γ	90°
Cell volume	4458.7 ± 0.6 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0648
Residual factor for significantly intense reflections	0.0362
Weighted residual factors for significantly intense reflections	0.0733
Weighted residual factors for all reflections included in the refinement	0.0812
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
228506 (current)	2019-11-17	cif/ Updating files of 1549218 Original log message: Adding full bibliography for 1549218.cif.	1549218.cif
207246	2018-04-06	cif/ Adding structures of 1549218 via cif-deposit CGI script.	1549218.cif